1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one

C9H17NO3 — CID 139244713

IUPAC1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one
SMILESCC1(C)CC(=O)CC(C)(C)[N+]1([O-])O
InChIInChI=1S/C9H17NO3/c1-8(2)5-7(11)6-9(3,4)10(8,12)13/h12H,5-6H2,1-4H3
InChIKeyFBOCAVQTBPHUFP-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.61
Rot. Bonds

About 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one

1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one (PubChem CID 139244713) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one.

Molecular Properties

Compound Name1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one
PubChem CID139244713
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one
SMILESCC1(C)CC(=O)CC(C)(C)[N+]1([O-])O
InChIInChI=1S/C9H17NO3/c1-8(2)5-7(11)6-9(3,4)10(8,12)13/h12H,5-6H2,1-4H3
InChIKeyFBOCAVQTBPHUFP-UHFFFAOYSA-N
XLogP1.61
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one?
The IUPAC name of 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one (CID 139244713) is 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one.
What is the SMILES notation for 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one?
The canonical SMILES for 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one is CC1(C)CC(=O)CC(C)(C)[N+]1([O-])O.
What is the InChIKey of 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one?
The InChIKey is FBOCAVQTBPHUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(2)5-7(11)6-9(3,4)10(8,12)13/h12H,5-6H2,1-4H3.
What are the key properties of 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one?
1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one has a molecular weight of 187.24 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one is sourced from PubChem (CID 139244713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).